JP2008089586A - 物質の生物学的、生化学的、生物物理学的、又は薬理学的特徴の予測方法 - Google Patents

物質の生物学的、生化学的、生物物理学的、又は薬理学的特徴の予測方法 Download PDF

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JP2008089586A
JP2008089586A JP2007234242A JP2007234242A JP2008089586A JP 2008089586 A JP2008089586 A JP 2008089586A JP 2007234242 A JP2007234242 A JP 2007234242A JP 2007234242 A JP2007234242 A JP 2007234242A JP 2008089586 A JP2008089586 A JP 2008089586A
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data
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values
matrix
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Japanese (ja)
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Endre Laczko
エンドレ・ラクツコ
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F Hoffmann La Roche AG
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F Hoffmann La Roche AG
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    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
    • G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
    • G16C20/30—Prediction of properties of chemical compounds, compositions or mixtures
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
    • G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
    • G16C20/70—Machine learning, data mining or chemometrics

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  • Chemical & Material Sciences (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Engineering & Computer Science (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Computing Systems (AREA)
  • Theoretical Computer Science (AREA)
  • Investigating Or Analysing Biological Materials (AREA)
JP2007234242A 2006-09-08 2007-09-10 物質の生物学的、生化学的、生物物理学的、又は薬理学的特徴の予測方法 Pending JP2008089586A (ja)

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Application Number Priority Date Filing Date Title
EP06018856 2006-09-08

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JP2008089586A true JP2008089586A (ja) 2008-04-17

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JP2007234242A Pending JP2008089586A (ja) 2006-09-08 2007-09-10 物質の生物学的、生化学的、生物物理学的、又は薬理学的特徴の予測方法

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US (1) US20080077374A1 (zh)
JP (1) JP2008089586A (zh)
CN (1) CN101173918A (zh)
CA (1) CA2600772A1 (zh)
SG (1) SG141319A1 (zh)

Cited By (1)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
CN105510372A (zh) * 2016-01-27 2016-04-20 江苏出入境检验检疫局动植物与食品检测中心 建立dpls-bs-uve快速鉴别蜂蜜真假的模型方法

Families Citing this family (3)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
EP2000935A3 (en) * 2007-05-10 2012-07-18 F. Hoffmann-La Roche AG Method of processing protein peptide data and system
CN103728330B (zh) * 2014-01-09 2016-06-01 上海微谱信息技术有限公司 利用核磁共振碳谱数据确定有机化合物结构的方法及系统
DE102014218354B4 (de) * 2014-09-12 2016-08-11 Numares Ag Verfahren zur Gewinnung von in einem Ergebnis einer NMR-Messung kodierter Information

Family Cites Families (4)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
WO2001057495A2 (en) * 2000-02-01 2001-08-09 The Government Of The United States Of America As Represented By The Secretary, Department Of Health & Human Services Methods for predicting the biological, chemical, and physical properties of molecules from their spectral properties
CA2445106A1 (en) * 2001-04-23 2002-10-31 Metabometrix Limited Methods for analysis of spectral data and their applications: osteoporosis
US7425700B2 (en) * 2003-05-22 2008-09-16 Stults John T Systems and methods for discovery and analysis of markers
EP1762954B1 (en) * 2005-08-01 2019-08-21 F.Hoffmann-La Roche Ag Automated generation of multi-dimensional structure activity and structure property relationships

Cited By (1)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
CN105510372A (zh) * 2016-01-27 2016-04-20 江苏出入境检验检疫局动植物与食品检测中心 建立dpls-bs-uve快速鉴别蜂蜜真假的模型方法

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CA2600772A1 (en) 2008-03-08
SG141319A1 (en) 2008-04-28
US20080077374A1 (en) 2008-03-27
CN101173918A (zh) 2008-05-07

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